Phase stability of magnesium-rare earth binary systems from first-principles calculations

The comprehensive investigation to cohesive properties of 344 intermetallic compounds in 17 Mg–RE (RE = Sc, Y, and Lanthanide elements) binary system has been carried out systematically in the framework of density-functional theory (DFT) type first-principles with the generalized gradient approximation (GGA). The calculated properties at present work; including total energy, enthalpy of formation, equilibrium volume, bulk modulus, and electronic structure, was consistent with the experimental data. It was convinced that both D03-Mg3RE and B2-MgRE were stable compounds in Mg–RE systems except Mg3Eu, Mg3Yb and Mg3Lu in Mg3RE series and MgYb for B2-MgRE branch extracting from calculated results.